mirror of https://github.com/phonopy/phonopy.git
354 lines
12 KiB
YAML
354 lines
12 KiB
YAML
phonopy:
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version: 1.11.0
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nac_unit_conversion_factor: 14.400000
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configuration:
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dim: "2 2 2"
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atom_name: "Na Cl"
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primitive_axis: "0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0"
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nac: ".true."
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band: "0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5"
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supercell_matrix:
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- [ 2, 0, 0 ]
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- [ 0, 2, 0 ]
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- [ 0, 0, 2 ]
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primitive_matrix:
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- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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primitive_cell:
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lattice:
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- [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a
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- [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b
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- [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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- symbol: Cl # 2
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reciprocal_lattice: # without 2pi
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- [ -0.175737613233118, 0.175737613233118, 0.175737613233118 ] # a*
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- [ 0.175737613233118, -0.175737613233118, 0.175737613233118 ] # b*
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- [ 0.175737613233118, 0.175737613233118, -0.175737613233118 ] # c*
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unit_cell:
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lattice:
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- [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 2
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 3
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Cl # 5
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 6
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 7
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 5
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- symbol: Cl # 8
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 5
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supercell:
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lattice:
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- [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 2
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 3
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 5
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 6
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 7
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 8
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 9
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coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 10
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coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 11
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coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 12
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coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 13
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coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 14
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coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 15
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coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 16
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coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 17
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coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 18
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coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 19
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coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 20
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coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 21
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coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 22
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coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 23
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coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 24
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coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 25
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coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 26
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coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 27
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coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 28
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coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 29
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coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 30
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coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 31
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coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Na # 32
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coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ]
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mass: 22.989769
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reduced_to: 1
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- symbol: Cl # 33
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coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 34
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coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 35
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coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 36
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coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 37
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coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 38
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coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 39
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coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 40
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coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 41
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coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 42
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coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 43
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coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 44
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coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 45
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coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 46
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coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 47
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coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 48
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coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 49
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coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 50
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coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 51
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coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 52
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coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 53
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coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 54
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coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 55
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coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 56
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coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 57
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 58
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 59
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 60
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 61
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 62
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 63
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ]
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mass: 35.453000
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reduced_to: 33
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- symbol: Cl # 64
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ]
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mass: 35.453000
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reduced_to: 33
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born_effective_charge:
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- # 1 (Na)
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- [ 1.087030000000000, 0.000000000000000, 0.000000000000000 ]
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- [ 0.000000000000000, 1.087030000000000, 0.000000000000000 ]
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- [ 0.000000000000000, 0.000000000000000, 1.087030000000000 ]
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- # 2 (Cl)
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- [ -1.086720000000000, 0.000000000000000, 0.000000000000000 ]
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- [ 0.000000000000000, -1.086720000000000, 0.000000000000000 ]
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- [ 0.000000000000000, 0.000000000000000, -1.086720000000000 ]
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dielectric_constant:
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- [ 2.435339670000000, 0.000000000000000, 0.000000000000000 ]
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- [ 0.000000000000000, 2.435339670000000, 0.000000000000000 ]
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- [ 0.000000000000000, 0.000000000000000, 2.435339670000000 ]
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